Quantum chemical topology investigation on structure, electronic properties and interaction of CuNgn+ (n=1-3, Ng = He, Ne)

The structures and stabilities of title clusters have been investigated at CCSD(T) computational level. For the title systems, the geometry with high symmetry is preferred and the n = 2 systems are more stable than its neighbors. For the Cu-Ng interaction, topological analysis of the electron density field, electron localization function, and positive local energy density represent the intermediate interaction type . The interaction region is located by generating reduced density gradient isosurface in the real molecular space.